CID 52921749

Mycocerosic acid (c34)

Structural Information

Molecular Formula
C34H68O2
SMILES
CCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)O
InChI
InChI=1S/C34H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(2)25-30(3)26-31(4)27-32(5)28-33(6)34(35)36/h29-33H,7-28H2,1-6H3,(H,35,36)/t29-,30-,31-,32-,33-/m1/s1
InChIKey
RDNOSTMKBODDAF-YKNMHBIISA-N
Compound name
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethylnonacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.52194 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.52922 241.6
[M+Na]+ 531.51116 248.9
[M-H]- 507.51466 230.0
[M+NH4]+ 526.55576 245.8
[M+K]+ 547.48510 252.1
[M+H-H2O]+ 491.51920 243.2
[M+HCOO]- 553.52014 236.1
[M+CH3COO]- 567.53579 254.6
[M+Na-2H]- 529.49661 228.8
[M]+ 508.52139 241.7
[M]- 508.52249 241.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.